4-(4-methyl-1H-pyrazol-1-yl)-1-[(3-methylquinoxalin-2-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 861962
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(Cc2nc3c(nc2C)cccc3)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)Cc1nc2ccccc2nc1C)C(=O)O
• InChI: InChI=1S/C20H23N5O2/c1-14-11-21-25(12-14)20(19(26)27)7-9-24(10-8-20)13-18-15(2)22-16-5-3-4-6-17(16)23-18/h3-6,11-12H,7-10,13H2,1-2H3,(H,26,27)
• InChIKey: DFZFLGFPPRPXOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[(3-methylquinoxalin-2-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-[(3-methylquinoxalin-2-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[(3-methylquinoxalin-2-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.263416
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.81602466
• LogD (pH = 7.4): -0.90777194
• Log P: -0.8175928
• 摩尔折射率: 111.6524 cm^3
• 极化性: 40.178074 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -5.56
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4